Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules
| Autor: | Gerald M. Maggiora, Tetsuro Oie, Ralph E. Christoffersen |
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| Rok vydání: | 2009 |
| Předmět: |
Chemistry
Ab initio Charge density Condensed Matter Physics Elementary charge Atomic and Molecular Physics and Optics symbols.namesake chemistry.chemical_compound Chemical physics Computational chemistry Ab initio quantum chemistry methods Chlorin symbols Molecule Van der Waals radius Physics::Chemical Physics Physical and Theoretical Chemistry Wave function |
| Zdroj: | International Journal of Quantum Chemistry. 10:119-133 |
| ISSN: | 1097-461X 0020-7608 |
| Popis: | An analysis of the electronic charge distributions of porphine and chlorin, their magnesium-substituted analogs, and ethyl chlorophyllide a has been carried out, using point-charge and symmetrically orthogonalized representations of ab initio molecular fragment scf-mo wave functions. The results indicate that both representations provide essentially identical descriptions. Molecular electrostatic potential calculations have also been carried out using the point-charge representation and from the wave function directly. Both approaches are in good agreement in regions beyond the van der Waals radius of the various atoms in the molecule. |
| Databáze: | OpenAIRE |
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